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Olaxoside

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c18e039a-31d0-4395-91ee-bd1106dfa8f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O
InChI InChI=1S/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1
InChI Key FWGUQBCYEUGRPQ-IRWWUQPRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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80135-33-7
(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
C08962
CHEBI:7736
DTXSID30331677
Q27107573

2D Structure

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2D Structure of Olaxoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7941 79.41%
Caco-2 - 0.8856 88.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8948 89.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7148 71.48%
OATP1B3 inhibitior - 0.5056 50.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6474 64.74%
BSEP inhibitior + 0.7616 76.16%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate - 0.7841 78.41%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8459 84.59%
CYP2C9 inhibition - 0.8380 83.80%
CYP2C19 inhibition - 0.9220 92.20%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition + 0.7130 71.30%
CYP inhibitory promiscuity - 0.9381 93.81%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.5723 57.23%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6989 69.89%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.9822 98.22%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.9398 93.98%
Acute Oral Toxicity (c) III 0.7628 76.28%
Estrogen receptor binding + 0.7729 77.29%
Androgen receptor binding + 0.7315 73.15%
Thyroid receptor binding - 0.5180 51.80%
Glucocorticoid receptor binding + 0.7696 76.96%
Aromatase binding + 0.6287 62.87%
PPAR gamma + 0.8074 80.74%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9778 97.78%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.98% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.48% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.46% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.63% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.54% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.28% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.50% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.56% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.08% 96.77%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Heptapleurum arboricola
Olax scandens

Cross-Links

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PubChem 441935
LOTUS LTS0065510
wikiData Q27107573